ChemSpider 2D Image | Thiobarbituric Acid | C4H4N2O2S

Thiobarbituric Acid

  • Molecular FormulaC4H4N2O2S
  • Average mass144.152 Da
  • Monoisotopic mass143.999344 Da
  • ChemSpider ID2005830

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

207-985-8 [EINECS]
2-Mercapto-4,6(1H,5H)-pyrimidinedione
2-Sulfanylpyrimidine-4,6(1H,5H)-dione
2-Thiobarbituric Acid
2-Thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
2-Thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
2-Thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
2-thioxodihydropyrimidine-4,6(1h,5h)-dione
4,6(1H,5H)-pyrimidinedione, 2-mercapto-
4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo- [ACD/Index Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-60340 [DBID]
AIDS081840 [DBID]
AIDS-081840 [DBID]
CHEBI:33202 [DBID]
NSC 4733 [DBID]
NSC4733 [DBID]
USAF EK-660 [DBID]
ZINC01680371 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 33.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.91
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 80.7±5.0 dyne/cm
Molar Volume: 91.4±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-009  (Modified Grain method)
    MP  (exp database):  235 deg C
    VP  (exp database):  2.00E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 2.39E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8292
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42163 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -7.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0992
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7722  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5563
   Biowin6 (MITI Non-Linear Model):   0.5921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4197
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 7.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  2.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.000229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5254 E-12 cm3/molecule-sec
      Half-Life =     0.928 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.331
      Log Koc:  0.124 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.052E+005  hours   (3.355E+004 days)
    Half-Life from Model Lake : 8.784E+006  hours   (3.66E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           22.3         1000       
   Water     39.1            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 564 hr




                    

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